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题名: Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study
作者: Zhao, Guang-Jiu;  Han, Ke-Li
通讯作者: 韩克利
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2007-04-05
DOI: 10.1021/jp068420j
卷: 111, 期:13, 页:2469-2474
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: To study the early time hydrogen-bonding dynamics of chromophore in hydrogen-donating solvents upon photoexcitation, the infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited states have been calculated using the time-dependent density functional theory (TDDFT) method. The hydrogen-bonding dynamics in electronically excited states can be widely monitored by the spectral shifts of some characteristic vibrational modes involved in the formation of hydrogen bonds. In this study, we have demonstrated that the intermolecular hydrogen bonds between coumarin 102 (C102) and hydrogen-donating solvents are strengthened in the early time of photoexcitation to the electronically excited state by theoretically monitoring the stretching modes of C = O and H-O groups. This is significantly contrasted with the ultrafast hydrogen bond cleavage taking place within a 200-fs time scale upon electronic excitation, proposed in many femtosecond time-resolved vibrational spectroscopy experiments. The transient hydrogen bond strengthening behaviors in excited states of chromophores in hydrogen-donating solvents, which we have demonstrated here for the first time, may take place widely in many other systems in solution and are very important to explain the fluorescence-quenching phenomena associated with some radiationless deactivation processes, for example, the ultrafast solute-solvent intermolecular electron transfer and the internal conversion process from the fluorescent state to the ground state.
关键词[WOS]: FEMTOSECOND VIBRATIONAL SPECTROSCOPY ;  DENSITY-FUNCTIONAL METHODS ;  EXCITED-STATE ;  PUMP-PROBE ;  AB-INITIO ;  ELECTRONIC EXCITATION ;  SOLVATION DYNAMICS ;  ANTHRANILIC ACID ;  BONDED COMPLEXES ;  CONDENSED-PHASE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000245259200004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/98551
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Zhao, Guang-Jiu,Han, Ke-Li. Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(13):2469-2474.
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